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{
"id": "mp-1215174",
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{
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"structure_string": "Fe11 Mo1 C4\n1.0\n2.922469 0.000000 0.000000\n0.000000 5.585975 0.000000\n0.000000 0.000000 10.143677\nFe Mo C\n11 1 4\ndirect\n0.250116 0.000000 0.823648 Fe\n0.746232 0.241478 0.314217 Fe\n0.746232 0.241478 0.685783 Fe\n0.746232 0.758522 0.314217 Fe\n0.746232 0.758522 0.685783 Fe\n0.252585 0.500000 0.184833 Fe\n0.252585 0.500000 0.815167 Fe\n0.250116 0.000000 0.176352 Fe\n0.765215 0.744628 0.000000 Fe\n0.238246 0.000000 0.500000 Fe\n0.765215 0.255372 0.000000 Fe\n0.238772 0.500000 0.500000 Mo\n0.265345 0.500000 0.000000 C\n0.736387 0.774369 0.500000 C\n0.736387 0.225631 0.500000 C\n0.266247 0.000000 0.000000 C\n",
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{
"id": "mp-1233443",
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"structure_string": "Ba10 Mg1 As6 Cl2 O24\n1.0\n11.008296 0.321424 -0.173603\n-5.228287 9.541956 0.152953\n-0.122527 0.056763 7.794533\nBa Mg As Cl O\n10 1 6 2 24\ndirect\n0.662622 0.308288 0.521032 Ba\n0.331620 0.660332 0.501856 Ba\n0.035910 0.290441 0.243738 Ba\n0.320508 0.653975 0.001516 Ba\n0.761343 0.765202 0.239052 Ba\n0.263278 0.015168 0.236415 Ba\n0.782806 0.011729 0.735595 Ba\n0.991073 0.739516 0.739257 Ba\n0.686827 0.390617 0.005940 Ba\n0.267057 0.275538 0.751853 Ba\n0.575310 0.079427 0.920901 Mg\n0.969146 0.592086 0.250742 As\n0.617205 0.642710 0.732187 As\n0.337173 0.949197 0.752812 As\n0.418649 0.382081 0.258304 As\n0.041729 0.428212 0.736832 As\n0.615158 0.007591 0.250488 As\n0.024096 0.026095 0.995756 Cl\n0.012957 0.018969 0.481954 Cl\n0.691389 0.748206 0.904985 O\n0.326150 0.474222 0.259671 O\n0.381420 0.266967 0.430317 O\n0.442131 0.552530 0.756416 O\n0.121184 0.381310 0.568136 O\n0.687442 0.529180 0.719305 O\n0.720869 0.220324 0.800379 O\n0.148409 0.613673 0.738627 O\n0.592340 0.489026 0.262415 O\n0.715230 0.017831 0.079856 O\n0.117809 0.384218 0.922695 O\n0.873437 0.413023 0.267867 O\n0.465519 0.897277 0.794328 O\n0.908973 0.638610 0.064087 O\n0.928229 0.669196 0.412449 O\n0.427119 0.125645 0.779450 O\n0.378684 0.282338 0.076555 O\n0.708845 0.083301 0.430286 O\n0.139421 0.634337 0.245349 O\n0.227116 0.881569 0.921089 O\n0.491451 0.840425 0.268969 O\n0.260670 0.898063 0.555968 O\n0.651694 0.751071 0.555414 O\n0.536253 0.107985 0.170824 O\n",
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"formula_full": "Ba10 Mg1 As6 Cl2 O24",
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{
"id": "mp-777544",
"created_at": "2022-09-04T14:39:06.034902Z",
"structure_string": "Co6 O3 F9\n1.0\n3.239253 -3.398322 0.000000\n3.239253 3.398322 0.000000\n0.000000 0.000000 9.525228\nCo O F\n6 3 9\ndirect\n0.964332 0.964332 0.000000 Co\n0.026963 0.026963 0.331395 Co\n0.026963 0.026963 0.668605 Co\n0.497633 0.497633 0.165212 Co\n0.497633 0.497633 0.834788 Co\n0.485981 0.485981 0.500000 Co\n0.303897 0.303897 0.331312 O\n0.303897 0.303897 0.668688 O\n0.688935 0.688935 0.000000 O\n0.802197 0.189561 0.165995 F\n0.802197 0.189561 0.834005 F\n0.810817 0.201959 0.500000 F\n0.276035 0.276035 0.000000 F\n0.715718 0.715718 0.664431 F\n0.715718 0.715718 0.335569 F\n0.189561 0.802197 0.165995 F\n0.189561 0.802197 0.834005 F\n0.201959 0.810817 0.500000 F\n",
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"elements": [
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"formula_full": "Co6 O3 F9",
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{
"id": "mp-771168",
"created_at": "2022-09-04T14:39:05.624810Z",
"structure_string": "Na4 Si2 Bi2 C2 O14\n1.0\n6.955854 0.000000 0.000000\n0.000000 5.357678 0.000000\n0.000000 0.191287 9.309595\nNa Si Bi C O\n4 2 2 2 14\ndirect\n0.007306 0.231296 0.779254 Na\n0.492694 0.231296 0.779254 Na\n0.507306 0.768704 0.220746 Na\n0.992694 0.768704 0.220746 Na\n0.250000 0.709621 0.583667 Si\n0.750000 0.290379 0.416333 Si\n0.750000 0.785331 0.634074 Bi\n0.250000 0.214669 0.365926 Bi\n0.750000 0.727998 0.931705 C\n0.250000 0.272002 0.068295 C\n0.250000 0.295511 0.934027 O\n0.750000 0.947958 0.864752 O\n0.750000 0.531144 0.846690 O\n0.064801 0.824512 0.670303 O\n0.435199 0.824512 0.670303 O\n0.750000 0.197910 0.587794 O\n0.250000 0.401015 0.587982 O\n0.750000 0.598985 0.412018 O\n0.250000 0.802090 0.412206 O\n0.564801 0.175488 0.329697 O\n0.935199 0.175488 0.329697 O\n0.250000 0.468856 0.153310 O\n0.250000 0.052042 0.135248 O\n0.750000 0.704489 0.065973 O\n",
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],
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"formula_full": "Na4 Si2 Bi2 C2 O14",
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{
"id": "mp-758979",
"created_at": "2022-09-04T14:39:06.188298Z",
"structure_string": "Li4 Ti4 Mn10 O24\n1.0\n9.113115 0.000000 0.000000\n0.000000 5.091410 0.000000\n0.000000 2.107690 10.145606\nLi Ti Mn O\n4 4 10 24\ndirect\n0.916497 0.495511 0.266156 Li\n0.575944 0.745390 0.495822 Li\n0.416497 0.504489 0.733844 Li\n0.075944 0.254610 0.504178 Li\n0.750017 0.238018 0.507993 Ti\n0.749212 0.758059 0.993212 Ti\n0.249212 0.241941 0.006788 Ti\n0.250017 0.761982 0.492007 Ti\n0.916768 0.247906 0.009811 Mn\n0.925128 0.755061 0.495562 Mn\n0.723800 0.994973 0.264009 Mn\n0.580813 0.245365 0.997497 Mn\n0.755001 0.506062 0.738685 Mn\n0.425128 0.244939 0.504438 Mn\n0.416768 0.752094 0.990189 Mn\n0.223800 0.005027 0.735991 Mn\n0.255001 0.493938 0.261315 Mn\n0.080813 0.754635 0.002503 Mn\n0.897150 0.119040 0.389135 O\n0.889255 0.879029 0.111004 O\n0.774988 0.877835 0.605174 O\n0.737240 0.116518 0.892812 O\n0.914114 0.615861 0.904283 O\n0.902939 0.401016 0.604069 O\n0.590099 0.135650 0.403259 O\n0.774715 0.624918 0.389520 O\n0.580389 0.877668 0.094931 O\n0.763717 0.376426 0.113043 O\n0.602975 0.598795 0.887563 O\n0.588554 0.367832 0.607930 O\n0.389255 0.120971 0.888996 O\n0.397150 0.880960 0.610865 O\n0.274988 0.122165 0.394826 O\n0.402939 0.598984 0.395931 O\n0.237240 0.883482 0.107188 O\n0.414114 0.384139 0.095717 O\n0.080389 0.122332 0.905069 O\n0.274715 0.375082 0.610480 O\n0.090099 0.864350 0.596741 O\n0.263717 0.623574 0.886957 O\n0.088554 0.632168 0.392070 O\n0.102975 0.401205 0.112437 O\n",
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"formula_full": "Li4 Ti4 Mn10 O24",
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{
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"structure_string": "Ac3 Sn1\n1.0\n5.326246 0.000000 0.000000\n0.000000 5.326246 0.000000\n0.000000 0.000000 5.326246\nAc Sn\n3 1\ndirect\n0.000000 0.500000 0.500000 Ac\n0.500000 0.000000 0.500000 Ac\n0.500000 0.500000 0.000000 Ac\n0.000000 0.000000 0.000000 Sn\n",
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{
"id": "mp-756836",
"created_at": "2022-09-04T14:39:05.759103Z",
"structure_string": "Li5 Cr2 Cu5 O12\n1.0\n4.248379 2.743055 0.000000\n-4.248379 2.743055 0.000000\n0.000000 0.380277 9.652492\nLi Cr Cu O\n5 2 5 12\ndirect\n0.840061 0.673606 0.253695 Li\n0.676453 0.845989 0.743508 Li\n0.326394 0.159939 0.746305 Li\n0.154011 0.323547 0.256492 Li\n0.084404 0.915596 0.500000 Li\n0.752886 0.247114 0.500000 Cr\n0.252549 0.747451 0.000000 Cr\n0.921348 0.078652 0.000000 Cu\n0.000548 0.506752 0.748957 Cu\n0.493248 0.999452 0.251043 Cu\n0.583363 0.416637 0.000000 Cu\n0.415016 0.584984 0.500000 Cu\n0.010942 0.209489 0.634328 O\n0.790511 0.989058 0.365672 O\n0.918431 0.415954 0.096736 O\n0.584046 0.081569 0.903264 O\n0.694983 0.524487 0.623382 O\n0.475513 0.305017 0.376618 O\n0.526928 0.694322 0.128624 O\n0.305678 0.473072 0.871376 O\n0.431045 0.921243 0.596687 O\n0.078757 0.568955 0.403313 O\n0.193749 0.010864 0.133934 O\n0.989136 0.806250 0.866066 O\n",
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"formula_full": "Li5 Cr2 Cu5 O12",
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"spacegroup": 5
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{
"id": "mp-1043246",
"created_at": "2022-09-04T14:39:06.009588Z",
"structure_string": "Mn4 Zn2 O10\n1.0\n1.839563 -4.847768 0.000000\n1.839563 4.847768 0.000000\n0.000000 0.000000 11.645003\nMn Zn O\n4 2 10\ndirect\n0.780907 0.219093 0.598379 Mn\n0.219093 0.780907 0.401621 Mn\n0.219093 0.780907 0.098379 Mn\n0.780907 0.219093 0.901621 Mn\n0.081995 0.918005 0.750000 Zn\n0.918005 0.081995 0.250000 Zn\n0.302314 0.697686 0.250000 O\n0.697686 0.302314 0.750000 O\n0.764876 0.235124 0.074924 O\n0.235124 0.764876 0.925076 O\n0.235124 0.764876 0.574924 O\n0.764876 0.235124 0.425076 O\n0.958754 0.041246 0.618320 O\n0.041246 0.958754 0.381680 O\n0.958754 0.041246 0.881680 O\n0.041246 0.958754 0.118320 O\n",
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{
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"created_at": "2022-09-04T14:39:06.015905Z",
"structure_string": "Li4 V2 P2 C2 O14\n1.0\n8.413782 0.108849 0.000270\n0.475832 5.065488 -0.000165\n0.000209 -0.000229 6.450784\nLi V P C O\n4 2 2 2 14\ndirect\n0.100655 0.787130 0.245374 Li\n0.276649 0.269779 0.457959 Li\n0.723367 0.730186 0.957915 Li\n0.899314 0.212799 0.745326 Li\n0.323978 0.799074 0.757693 V\n0.676005 0.200991 0.257553 V\n0.417344 0.730546 0.253092 P\n0.582657 0.269478 0.753027 P\n0.044596 0.679955 0.748461 C\n0.955424 0.320011 0.248424 C\n0.071831 0.929015 0.760293 O\n0.090766 0.401281 0.275295 O\n0.174584 0.516673 0.712643 O\n0.303569 0.789176 0.063841 O\n0.309684 0.844830 0.436792 O\n0.427839 0.137550 0.732087 O\n0.456642 0.428552 0.284867 O\n0.543359 0.571471 0.784888 O\n0.572143 0.862507 0.232063 O\n0.696378 0.210876 0.563720 O\n0.690349 0.155159 0.936672 O\n0.825466 0.483354 0.212573 O\n0.909255 0.598633 0.775258 O\n0.928147 0.070975 0.260206 O\n",
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"density_atomic": 0.0874005757733812,
"volume": 274.59773334021287,
"volume_molar": 6.890275843965445,
"formula_full": "Li4 V2 P2 C2 O14",
"formula_reduced": "Li2VPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -183.742367,
"energy_per_atom": -7.655931958333333,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -170.724367,
"band_gap": 1.9669,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:30.355000Z",
"spacegroup": 4
},
{
"id": "mp-775891",
"created_at": "2022-09-04T14:39:05.770032Z",
"structure_string": "Mn3 Fe3 Sb2 O16\n1.0\n2.954126 5.164979 0.000000\n-2.954126 5.164979 0.000000\n0.000000 0.219080 9.286849\nMn Fe Sb O\n3 3 2 16\ndirect\n0.829520 0.829520 0.213414 Mn\n0.662307 0.166554 0.711877 Mn\n0.166554 0.662307 0.711877 Mn\n0.829493 0.332244 0.209447 Fe\n0.332244 0.829493 0.209447 Fe\n0.165615 0.165615 0.709417 Fe\n0.666783 0.666783 0.489838 Sb\n0.332319 0.332319 0.990505 Sb\n0.830931 0.333229 0.600944 O\n0.521418 0.521418 0.343691 O\n0.672777 0.672777 0.106918 O\n0.992965 0.992965 0.307010 O\n0.992704 0.992704 0.807731 O\n0.333229 0.830931 0.600944 O\n0.963118 0.529338 0.340538 O\n0.529338 0.963118 0.340538 O\n0.165296 0.165296 0.097847 O\n0.834207 0.834207 0.603939 O\n0.489937 0.041241 0.839501 O\n0.041241 0.489937 0.839501 O\n0.340484 0.340484 0.607889 O\n0.662785 0.164339 0.100209 O\n0.480310 0.480310 0.832695 O\n0.164339 0.662785 0.100209 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Mn-O-Sb",
"density": 4.8741977125067875,
"density_atomic": 0.08468671498083057,
"volume": 283.3974609291737,
"volume_molar": 7.111080836425352,
"formula_full": "Mn3 Fe3 Sb2 O16",
"formula_reduced": "Mn3Fe3(SbO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -180.69353157,
"energy_per_atom": -7.5288971487500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -157.92953157,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:29.917000Z",
"spacegroup": 8
},
{
"id": "mp-1303410",
"created_at": "2022-09-04T14:39:06.326430Z",
"structure_string": "Li8 Co6 Ni2 O16\n1.0\n-5.858099 0.041625 0.034589\n0.053052 -3.362102 -4.789614\n0.018707 -6.670549 4.752354\nLi Co Ni O\n8 6 2 16\ndirect\n0.000989 0.996487 0.502316 Li\n0.497318 0.504200 0.998003 Li\n0.250001 0.751364 0.249540 Li\n0.749448 0.248657 0.750004 Li\n0.492857 0.000133 0.504158 Li\n0.004864 0.505110 0.995961 Li\n0.251177 0.248543 0.751635 Li\n0.751074 0.748820 0.246434 Li\n0.006102 0.499194 0.500628 Co\n0.492358 0.995353 0.996260 Co\n0.250425 0.749166 0.747825 Co\n0.247166 0.252685 0.251112 Co\n0.752147 0.749155 0.750921 Co\n0.747940 0.250203 0.246511 Co\n0.503623 0.499671 0.500697 Ni\n0.999731 0.998723 0.000566 Ni\n0.012404 0.485572 0.261884 O\n0.483656 0.995062 0.748186 O\n0.020214 0.503119 0.735008 O\n0.482136 0.020875 0.253403 O\n0.232741 0.269537 0.483681 O\n0.742220 0.758211 0.988966 O\n0.236200 0.726810 0.513170 O\n0.735903 0.236986 0.012048 O\n0.000303 0.965251 0.752126 O\n0.486197 0.477275 0.253547 O\n0.011882 0.025600 0.250946 O\n0.501674 0.533848 0.745923 O\n0.770115 0.269105 0.490542 O\n0.257521 0.764251 0.986332 O\n0.776540 0.723237 0.509764 O\n0.253088 0.247800 0.021903 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.628435231564619,
"density_atomic": 0.11398515654616032,
"volume": 280.7383081238392,
"volume_molar": 5.283267525768785,
"formula_full": "Li8 Co6 Ni2 O16",
"formula_reduced": "Li4Co3NiO8",
"formula_anonymous": "AB3C4D8",
"energy": -200.86008266,
"energy_per_atom": -6.276877583125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.95808266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0145107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.049000Z",
"spacegroup": 1
}
]
}